(2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one

C31H31F3N6O3S — CID 129294687

About (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one

(2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one (PubChem CID 129294687) has the molecular formula C31H31F3N6O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 129294687
• Molecular Formula: C31H31F3N6O3S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.21
• IUPAC Name: (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)CS/C2=N\C(O)NCCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C31H31F3N6O3S/c1-20-6-15-26(21(2)17-20)40-27(41)18-44-30(40)37-29(42)35-16-4-3-5-22-7-9-23(10-8-22)28-36-19-39(38-28)24-11-13-25(14-12-24)43-31(32,33)34/h6-15,17,19,29,35,42H,3-5,16,18H2,1-2H3/b37-30-
• InChIKey: BYSXQJHFMJWCAQ-ONQIKCEGSA-N
• XLogP: 5.77
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one (CID 129294687) is (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CS/C2=N\C(O)NCCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

The InChIKey is BYSXQJHFMJWCAQ-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H31F3N6O3S/c1-20-6-15-26(21(2)17-20)40-27(41)18-44-30(40)37-29(42)35-16-4-3-5-22-7-9-23(10-8-22)28-36-19-39(38-28)24-11-13-25(14-12-24)43-31(32,33)34/h6-15,17,19,29,35,42H,3-5,16,18H2,1-2H3/b37-30-.

What are the key properties of (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

(2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one has a molecular weight of 624.69 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(2,4-dimethylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 129294687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).